methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate

C21H25NO4 — CID 119064342

IUPACmethyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate
SMILESCCN(C(=O)c1cccc(-c2ccc(C(=O)OC)cc2)c1)C(C)CCO
InChIInChI=1S/C21H25NO4/c1-4-22(15(2)12-13-23)20(24)19-7-5-6-18(14-19)16-8-10-17(11-9-16)21(25)26-3/h5-11,14-15,23H,4,12-13H2,1-3H3
InChIKeyUMZSUWYYCVNAKD-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.37
Rot. Bonds7

About methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate

methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate (PubChem CID 119064342) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate
PubChem CID119064342
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate
SMILESCCN(C(=O)c1cccc(-c2ccc(C(=O)OC)cc2)c1)C(C)CCO
InChIInChI=1S/C21H25NO4/c1-4-22(15(2)12-13-23)20(24)19-7-5-6-18(14-19)16-8-10-17(11-9-16)21(25)26-3/h5-11,14-15,23H,4,12-13H2,1-3H3
InChIKeyUMZSUWYYCVNAKD-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate (CID 119064342) is methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate is CCN(C(=O)c1cccc(-c2ccc(C(=O)OC)cc2)c1)C(C)CCO.
What is the InChIKey of methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate?
The InChIKey is UMZSUWYYCVNAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-22(15(2)12-13-23)20(24)19-7-5-6-18(14-19)16-8-10-17(11-9-16)21(25)26-3/h5-11,14-15,23H,4,12-13H2,1-3H3.
What are the key properties of methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate?
methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate has a molecular weight of 355.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 119064342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).